A1C13
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | doub | 1.38Å | 1.43Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C01 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.49Å | |
| C09 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | N12 | sing | 1.35Å | 1.45Å | |
| O14 | C13 | doub | 1.22Å | 1.22Å | |
| C15 | C13 | sing | 1.47Å | 1.51Å | |
| C16 | C15 | doub | 1.33Å | 1.33Å | |
| N12 | C11 | sing | 1.40Å | 1.50Å | |
| C17 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| N19 | C05 | sing | 1.40Å | 1.42Å | |
| C20 | N19 | sing | 1.38Å | 1.38Å | |
| C22 | N21 | doub | 1.32Å | 1.34Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.36Å | Aromatic |
| C25 | C24 | sing | 1.51Å | 1.56Å | |
| F26 | C25 | sing | 1.40Å | 1.36Å | |
| F27 | C25 | sing | 1.40Å | 1.35Å | |
| F28 | C25 | sing | 1.40Å | 1.38Å | |
| N21 | C20 | sing | 1.33Å | 1.35Å | Aromatic |
| N29 | C20 | doub | 1.32Å | 1.35Å | Aromatic |
| C03 | C07 | sing | 1.39Å | 1.42Å | Aromatic |
| C08 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C24 | N29 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H162 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C04 | 122.2° | 119.9° |
| C03 | C02 | C01 | 118.2° | 120.2° |
| C02 | C03 | C07 | 121.8° | 120.0° |
| C02 | C03 | H031 | 119.1° | 120.0° |
| C04 | C02 | C01 | 119.6° | 119.9° |
| C02 | C04 | H041 | 109.5° | 109.5° |
| C02 | C04 | H043 | 109.5° | 109.5° |
| C02 | C04 | H042 | 109.5° | 109.5° |
| C02 | C01 | C05 | 122.0° | 120.2° |
| C02 | C01 | H011 | 119.0° | 120.0° |
| C01 | C05 | C06 | 118.7° | 120.0° |
| C01 | C05 | N19 | 118.3° | 120.0° |
| C05 | C01 | H011 | 119.0° | 119.9° |
| C06 | C07 | C08 | 119.9° | 120.1° |
| C07 | C06 | C05 | 121.6° | 119.8° |
| C06 | C07 | C03 | 117.7° | 119.8° |
| C07 | C06 | H061 | 119.2° | 120.1° |
| C07 | C08 | C09 | 120.8° | 120.1° |
| C08 | C07 | C03 | 122.4° | 120.1° |
| C07 | C08 | C18 | 124.6° | 120.0° |
| C08 | C09 | C10 | 123.3° | 120.0° |
| C09 | C08 | C18 | 114.6° | 119.9° |
| C08 | C09 | H091 | 118.3° | 120.0° |
| C09 | C10 | C11 | 122.6° | 120.0° |
| C09 | C10 | H101 | 118.7° | 120.0° |
| C10 | C09 | H091 | 118.3° | 120.1° |
| C10 | C11 | N12 | 120.4° | 119.9° |
| C10 | C11 | C17 | 114.7° | 120.1° |
| C11 | C10 | H101 | 118.7° | 120.0° |
| N12 | C13 | O14 | 119.9° | 120.0° |
| N12 | C13 | C15 | 123.7° | 120.0° |
| C13 | N12 | C11 | 128.6° | 120.0° |
| C13 | N12 | H121 | 115.7° | 120.0° |
| O14 | C13 | C15 | 116.4° | 120.0° |
| C13 | C15 | C16 | 121.7° | 120.0° |
| C13 | C15 | H151 | 119.1° | 119.9° |
| C16 | C15 | H151 | 119.2° | 120.0° |
| C15 | C16 | H162 | 120.0° | 120.0° |
| C15 | C16 | H161 | 120.0° | 120.0° |
| N12 | C11 | C17 | 124.9° | 120.0° |
| C11 | N12 | H121 | 115.7° | 120.0° |
| C11 | C17 | C18 | 121.9° | 120.0° |
| C11 | C17 | H171 | 119.1° | 120.0° |
| C17 | C18 | C08 | 122.9° | 120.0° |
| C18 | C17 | H171 | 119.1° | 120.0° |
| C17 | C18 | H181 | 118.6° | 120.0° |
| C06 | C05 | N19 | 123.1° | 120.0° |
| C05 | C06 | H061 | 119.2° | 120.1° |
| C05 | N19 | C20 | 129.4° | 120.0° |
| C05 | N19 | H191 | 115.3° | 120.0° |
| N19 | C20 | N21 | 116.6° | 119.2° |
| N19 | C20 | N29 | 120.0° | 119.2° |
| C20 | N19 | H191 | 115.3° | 120.0° |
| N21 | C22 | C23 | 124.4° | 119.2° |
| C22 | N21 | C20 | 116.3° | 120.7° |
| N21 | C22 | H221 | 117.8° | 120.4° |
| C22 | C23 | C24 | 114.0° | 118.5° |
| C23 | C22 | H221 | 117.8° | 120.3° |
| C22 | C23 | H231 | 123.0° | 120.8° |
| C23 | C24 | C25 | 118.3° | 120.4° |
| C23 | C24 | N29 | 124.3° | 119.2° |
| C24 | C23 | H231 | 123.0° | 120.7° |
| C24 | C25 | F26 | 110.7° | 109.5° |
| C24 | C25 | F27 | 114.9° | 109.5° |
| C24 | C25 | F28 | 115.7° | 109.5° |
| C25 | C24 | N29 | 117.4° | 120.4° |
| F26 | C25 | F27 | 107.8° | 109.5° |
| F26 | C25 | F28 | 101.4° | 109.4° |
| F27 | C25 | F28 | 105.3° | 109.5° |
| N21 | C20 | N29 | 123.4° | 121.6° |
| C20 | N29 | C24 | 117.6° | 120.7° |
| C07 | C03 | H031 | 119.1° | 120.0° |
| C08 | C18 | H181 | 118.6° | 120.0° |
| H041 | C04 | H043 | 109.5° | 109.4° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H043 | C04 | H042 | 109.5° | 109.5° |
| H162 | C16 | H161 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C04 | C01 | 180.0° | 180.0° |
| C03 | C02 | C01 | C05 | 0.1° | 0.3° |
| C02 | C03 | C07 | C06 | 0.6° | 0.4° |
| C02 | C03 | C07 | C08 | 179.8° | 180.0° |
| C02 | C03 | C07 | H031 | 180.0° | 179.9° |
| C03 | C02 | C01 | H011 | 179.9° | 180.0° |
| C03 | C02 | C04 | H041 | 90.0° | 90.0° |
| C03 | C02 | C04 | H043 | 150.0° | 29.9° |
| C03 | C02 | C04 | H042 | 30.0° | 150.0° |
| C04 | C02 | C01 | C05 | 179.9° | 179.8° |
| C04 | C02 | C03 | C07 | 179.7° | 179.9° |
| C04 | C02 | C01 | H011 | 0.1° | 0.0° |
| C04 | C02 | C03 | H031 | 0.3° | 0.0° |
| C02 | C04 | H041 | H043 | 120.0° | 120.0° |
| C02 | C04 | H041 | H042 | 120.0° | 120.0° |
| C02 | C04 | H043 | H042 | 120.0° | 120.1° |
| C02 | C01 | C05 | H011 | 180.0° | 179.8° |
| C02 | C01 | C05 | C06 | 0.3° | 0.3° |
| C02 | C01 | C05 | N19 | 179.8° | 179.7° |
| C01 | C02 | C03 | C07 | 0.2° | 0.1° |
| C01 | C02 | C03 | H031 | 179.8° | 180.0° |
| C01 | C02 | C04 | H041 | 90.0° | 90.0° |
| C01 | C02 | C04 | H043 | 30.0° | 150.0° |
| C01 | C02 | C04 | H042 | 150.0° | 30.0° |
| C01 | C05 | C06 | C07 | 0.7° | 0.0° |
| C01 | C05 | C06 | N19 | 179.9° | 180.0° |
| C01 | C05 | N19 | C20 | 173.0° | 33.2° |
| C01 | C05 | C06 | H061 | 179.3° | 180.0° |
| C01 | C05 | N19 | H191 | 7.0° | 146.7° |
| C06 | C07 | C08 | C03 | 179.2° | 179.6° |
| C06 | C07 | C08 | C09 | 31.4° | 179.1° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | N19 | 179.4° | 180.0° |
| C06 | C07 | C08 | C18 | 147.5° | 0.4° |
| C06 | C07 | C03 | H031 | 179.4° | 179.7° |
| C07 | C08 | C09 | C18 | 179.0° | 179.5° |
| C07 | C08 | C09 | C10 | 179.5° | 180.0° |
| C07 | C08 | C18 | C17 | 179.7° | 180.0° |
| C08 | C07 | C06 | C05 | 179.9° | 180.0° |
| C08 | C07 | C03 | H031 | 0.2° | 0.1° |
| C08 | C07 | C06 | H061 | 0.1° | 0.0° |
| C07 | C08 | C09 | H091 | 0.5° | 0.0° |
| C07 | C08 | C18 | H181 | 0.3° | 0.5° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.9° | 0.2° |
| C09 | C08 | C18 | C17 | 1.3° | 0.5° |
| C09 | C08 | C07 | C03 | 147.8° | 0.5° |
| C08 | C09 | C10 | H101 | 179.1° | 180.0° |
| C09 | C08 | C18 | H181 | 178.7° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | N12 | 179.0° | 180.0° |
| C09 | C10 | C11 | C17 | 0.0° | 0.1° |
| C10 | C09 | C08 | C18 | 1.4° | 0.5° |
| C10 | C11 | N12 | C13 | 25.1° | 35.8° |
| C10 | C11 | N12 | C17 | 178.9° | 179.9° |
| C10 | C11 | C17 | C18 | 0.2° | 0.1° |
| C11 | C10 | C09 | H091 | 179.1° | 179.7° |
| C10 | C11 | C17 | H171 | 179.9° | 180.0° |
| C10 | C11 | N12 | H121 | 154.9° | 144.3° |
| N12 | C13 | O14 | C15 | 179.4° | 179.9° |
| N12 | C13 | C15 | C16 | 150.0° | 180.0° |
| C13 | N12 | C11 | H121 | 180.0° | 179.9° |
| C13 | N12 | C11 | C17 | 156.0° | 144.3° |
| N12 | C13 | C15 | H151 | 30.0° | 0.0° |
| O14 | C13 | C15 | C16 | 29.4° | 0.0° |
| O14 | C13 | N12 | C11 | 0.2° | 4.8° |
| O14 | C13 | C15 | H151 | 150.7° | 180.0° |
| O14 | C13 | N12 | H121 | 179.8° | 175.3° |
| C13 | C15 | C16 | H151 | 180.0° | 180.0° |
| C15 | C13 | N12 | C11 | 179.5° | 175.3° |
| C13 | C15 | C16 | H162 | 180.0° | 0.0° |
| C13 | C15 | C16 | H161 | 0.0° | 180.0° |
| C15 | C13 | N12 | H121 | 0.5° | 4.6° |
| C15 | C16 | H162 | H161 | 180.0° | 180.0° |
| N12 | C11 | C17 | C18 | 179.1° | 180.0° |
| N12 | C11 | C10 | H101 | 1.0° | 0.2° |
| N12 | C11 | C17 | H171 | 0.9° | 0.1° |
| C11 | C17 | C18 | H171 | 180.0° | 179.9° |
| C11 | C17 | C18 | C08 | 0.5° | 0.2° |
| C17 | C11 | C10 | H101 | 180.0° | 179.7° |
| C11 | C17 | C18 | H181 | 179.5° | 179.7° |
| C17 | C11 | N12 | H121 | 24.0° | 35.6° |
| C17 | C18 | C08 | H181 | 180.0° | 179.6° |
| C06 | C05 | N19 | C20 | 7.0° | 146.8° |
| C05 | C06 | C07 | C03 | 0.8° | 0.3° |
| C06 | C05 | C01 | H011 | 179.7° | 179.9° |
| C06 | C05 | N19 | H191 | 173.0° | 33.2° |
| C05 | N19 | C20 | H191 | 180.0° | 180.0° |
| C05 | N19 | C20 | N21 | 168.7° | 5.2° |
| C05 | N19 | C20 | N29 | 9.6° | 174.5° |
| N19 | C05 | C01 | H011 | 0.2° | 0.1° |
| N19 | C05 | C06 | H061 | 0.6° | 0.0° |
| N19 | C20 | N21 | C22 | 177.1° | 180.0° |
| N19 | C20 | N21 | N29 | 178.2° | 179.7° |
| N19 | C20 | N29 | C24 | 178.4° | 180.0° |
| N21 | C22 | C23 | H221 | 180.0° | 179.9° |
| N21 | C22 | C23 | C24 | 0.2° | 0.2° |
| C22 | N21 | C20 | N29 | 1.1° | 0.3° |
| N21 | C22 | C23 | H231 | 179.8° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 179.7° |
| C22 | C23 | C24 | C25 | 179.6° | 180.0° |
| C23 | C22 | N21 | C20 | 1.1° | 0.1° |
| C22 | C23 | C24 | N29 | 1.7° | 0.2° |
| C23 | C24 | C25 | N29 | 178.1° | 179.8° |
| C23 | C24 | C25 | F26 | 148.8° | 90.0° |
| C23 | C24 | C25 | F27 | 26.5° | 150.0° |
| C23 | C24 | C25 | F28 | 96.6° | 30.0° |
| C23 | C24 | N29 | C20 | 1.7° | 0.0° |
| C24 | C23 | C22 | H221 | 179.8° | 179.7° |
| C24 | C25 | F26 | F27 | 126.4° | 120.0° |
| C24 | C25 | F26 | F28 | 123.3° | 120.0° |
| C24 | C25 | F27 | F28 | 128.5° | 120.0° |
| C25 | C24 | N29 | C20 | 179.7° | 179.8° |
| C25 | C24 | C23 | H231 | 0.4° | 0.2° |
| F26 | C25 | F27 | F28 | 107.7° | 120.0° |
| F26 | C25 | C24 | N29 | 33.1° | 90.2° |
| F27 | C25 | C24 | N29 | 155.4° | 29.8° |
| F28 | C25 | C24 | N29 | 81.5° | 149.8° |
| N21 | C20 | N29 | C24 | 0.2° | 0.3° |
| C20 | N21 | C22 | H221 | 178.9° | 180.0° |
| N21 | C20 | N19 | H191 | 11.3° | 174.8° |
| N29 | C20 | N19 | H191 | 170.4° | 5.5° |
| C03 | C07 | C08 | C18 | 33.3° | 180.0° |
| C03 | C07 | C06 | H061 | 179.2° | 179.7° |
| C18 | C08 | C09 | H091 | 178.6° | 179.5° |
| C08 | C18 | C17 | H171 | 179.5° | 179.7° |
| N29 | C24 | C23 | H231 | 178.4° | 180.0° |
| H101 | C10 | C09 | H091 | 0.9° | 0.0° |
| H041 | C04 | H043 | H042 | 120.0° | 120.0° |
| H151 | C15 | C16 | H162 | 0.0° | 180.0° |
| H151 | C15 | C16 | H161 | 180.0° | 0.0° |
| H171 | C17 | C18 | H181 | 0.5° | 0.2° |
| H221 | C22 | C23 | H231 | 0.2° | 0.0° |
